• Coupled systems mechanics
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• v.6 no.1
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• pp.75-96
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• 2017

As electron donor/acceptor materials for organic photovoltaic cells, small-molecules donors/acceptor are attracting more and more attention. In this work, we investigated the electronic structures, electrochemical properties, and charge carrier transport properties of four recently-synthesized small-molecule donors/acceptor, namely, DPDCPB (A), DPDCTB (B), DTDCPB (A1), and DTDCTB (B1), by a series of ab initio calculations. The calculations look into the electronic structure of singly oxidized and reduced molecules, the first anodic and cathodic potentials, and the electrochemical gaps. Results of our calculations were in accord with those from experiments. Using Marcus theory, we also computed the reorganization energies of hole/electron hoppings, as well as hole/electron transfer integrals of multiple possible molecular dimer configurations. Our calculations indicated that the electron/hole transport properties are very sensitive to the relative separations/orientations between neighboring molecules. Due to high reorganization energies for electron hopping, the hole mobilities in the molecular crystals are at least an order of magnitude higher than the electron mobilities.

• Bulletin of the Korean Chemical Society
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• v.9 no.3
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• pp.126-129
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• 1988

Lithium bonded complexes with $H_2O$ molecule were investigated theoretically by varying the substituent of lithium compound as follows; LiH, LiLi, $LiCH_3,\;LiNH_2$, LiOH, LiF, and LiCl. Some hydrogen bonded complexes with $H_2O$ molecule were also investigated to be compared with lithium bonded analogues. Electron correlation effect on the structures and energies of lithium bond was also investigated through MP2 and MP4 corrections. Unlike hydrogen bond with $H_2O$ molecule, lithium bonded complexes with $H_2O$ molecule were found to be interacting linearly with $H_2O$ molecule. Electron correlation effect was very small for lithium bonded complexes. The lithium bond energies were found to be less affected by the choice of substituent of lithium compound.

• Bulletin of the Korean Chemical Society
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• v.22 no.8
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• pp.877-882
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• 2001

The solvent effects on the relative free energies of Eu3+ to Yb3+ ion mutation in solution have been investigated using a Monte Carlo simulation of statistical perturbation theory (SPT). Our results agree well with available data that were obtained by others. Particularly, the results of water (SPC/E) solvent are almost identical with experimental data. For the present Eu3+ and Yb3+ ions, the relative free energies of solvation vs. Born’s function of bulk solvents decrease with increasing Born’s function of bulk solvents. There is also good agreement between the calculated structural properties in this study and the published works obtained by computer simulation and experimental work.

• Bulletin of the Korean Chemical Society
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• v.20 no.8
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• pp.939-942
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• 1999

The tie lines delineating ion-exchange equilibria between NiFe2O4-NiCr2O4 spinel solid solution and Fe2O3-Cr2O3 corundum solid solution were determined at 900, 1000, and 1200 ℃ by electron microprobe and energy dispersive X-ray analysis of oxide phases, using the flux growth technique. Activities of the spinel components were calculated from the tie lines, assuming Temkin's ideal mixing in the corundum solid solution. The spinel phase could be expressed by a regular solution with negative deviations from ideality. The Gibbs free energies of mixing for spinel solid solution were discussed in terms of the cation distribution model, based on site preference energies and assuming random mixing on both tetrahedral and octahedral sites.

• Bulletin of the Korean Chemical Society
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• v.21 no.10
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• pp.1035-1038
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• 2000

Vibrational properties of dopamine neutral species in powder state have been studied by means of the normal mode analysis based on the force constants obtained from the density functional calculation at B3LYP level and the results of Fourier trans form Raman and infrared spectroscopic measurements. Ab initio calculation at MP2 level shows that the trans conformer of dopamine has higher electronic energy about 1.4 kcal/mol than those of the gauche+ and the gauche-conformers, and two gauche conformers have almost the same energies. Free energies calculated at HF and B3LYP levels show very similar values for three conformers within 0.3 kcal/mol. Empirical force field has been constructed from force constants of three conformers, and refined upon ex-perimental Raman spectrum of dopamine to rigorous values. The major species of dopamine neutral base in the powder state is considered a trans conformer as shown in the crystallographic study of dopamine cationic salt.

• Bulletin of the Korean Chemical Society
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• v.7 no.5
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• pp.391-395
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• 1986

MNDO calculations were carried out to determine reactant complexes and transition states of the $S_N2$ reactions of $CH_3X\;+\;Y^-\;{\to}\;CH_3Y\;+\;X^-$ where X = F, Cl, CN and Y = CN, OH, F, Cl. The leaving group ability was found to vary inversely with the activation barrier, which in turn was mainly ascribable to the deformation energies accompanied with bond stretching of C-X bond and inversion of $CH_3$ group. The nucleophilicity was shown to be in the order $Cl^->F^->OH^->CN^-$ but the effect on the activation barrier was relatively small compared with that of the leaving group. The bond breaking and bond formation indices and energy decomposition analysis showed that the TS for the reaction of $CH_3$Cl occurs in the early stage of the reaction coordinate relative to that of $CH_3$F. It has been shown that the potential energy surface (PES) diagrams approach can only accommodate thermodynamic effects but fails to correlate intrinsic kinetic effects on the TS structure.

• Bulletin of the Korean Chemical Society
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• v.7 no.6
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• pp.428-433
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• 1986

It is demonstrated by using a highly positive uranium ion as a test case that the exact relation between the small and the large components of a Dirac spinor in relativistic self-consistent-field (RSCF) calculations is not fully satisfied by the kinetic balance condition only even for two electron systems. For a fixed number of large component basis functions, total energies are sensitive to the change of the size of the small component basis sets even after the kinetic balance condition is fully satisfied. However, the kinetic balance condition appears to be a reasonable guideline in generating reliable and practical basis sets for most applications of RSCF calculations. With a complete small component basis set, energies from RSCF calculations exhibit a variational behavior, implying the stability of the present RSCF procedure.

• Advances in nano research
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• v.4 no.1
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• pp.45-50
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• 2016

Data of Raman spectroscopy from graphene and few-layer graphene (FLG) irradiated by SEM electron beam in the range of energies 0.2 -30 keV are presented. The obvious effect of damaging the nanostructures by all used beam energies for specimens placed on insulator substrates ($SiO_2$) was revealed. At the same time, no signs of structural defects were observed in the cases when FLG have been arranged on metallic substrate. A new physical mechanism of under threshold energy defect production supposing possible formation of intensive electrical charged puddles on insulator substrate surface is suggested.

• Archives of Pharmacal Research
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• v.8 no.3
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• pp.169-175
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• 1985

The binding of bovine serum albumin (BSA)-edible dyes was studied by spectrophotometric method. The edible dyes used in this study were amaranth, erythrosine, tartrazine and sunset yellow. The binding free energies and binding sites were determined at pH 7.4. The ranges of edible dye concentration were from 0.3 to $7{\times}10^{-5}$M, and those of BSA were from 0.15 to $3{\times}10^{-5}$M. The binding free energies of BSA-edible dyes were from -6, 300 to -8, 100 cal/mole.

• Nuclear Engineering and Technology
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• v.51 no.3
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• pp.647-653
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• 2019

A comprehensive study of photon interaction features has been made for some alloys containing Pd and Ag content to evaluate its possible use as alternative gamma radiations shielding material. The mass attenuation coefficient (${\mu}/{\rho}$) of the present alloys was measured at various photon energies between 81 keV - 1333 keV utilizing HPGe detector. The measured ${\mu}/{\rho}$ values were compared to those of theoretical and computational (MCNPX code) results. The results exhibited that the ${\mu}/{\rho}$ values of the studied alloys are in same line with results of WinXCOM software and MCNPX code results at all energies. Moreover, Pd75/Ag25 alloy sample has the maximum radiation protection efficiency (about 53% at 81 keV) and lowest half value layer, which shows that Pd75/Ag25 has superior gamma radiation shielding performance among the compared other alloys.